4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol

C28H36N2O2S — CID 19838082

IUPAC4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
SMILESOc1ccc(CCNCCCCCCNCCc2ccccc2)c(Sc2ccccc2)c1O
InChIInChI=1S/C28H36N2O2S/c31-26-16-15-24(28(27(26)32)33-25-13-7-4-8-14-25)18-22-30-20-10-2-1-9-19-29-21-17-23-11-5-3-6-12-23/h3-8,11-16,29-32H,1-2,9-10,17-22H2
InChIKeyOGXCUDPPVKLCFA-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.77
Rot. Bonds15

About 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol

4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol (PubChem CID 19838082) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
PubChem CID19838082
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
SMILESOc1ccc(CCNCCCCCCNCCc2ccccc2)c(Sc2ccccc2)c1O
InChIInChI=1S/C28H36N2O2S/c31-26-16-15-24(28(27(26)32)33-25-13-7-4-8-14-25)18-22-30-20-10-2-1-9-19-29-21-17-23-11-5-3-6-12-23/h3-8,11-16,29-32H,1-2,9-10,17-22H2
InChIKeyOGXCUDPPVKLCFA-UHFFFAOYSA-N
XLogP5.77
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
CID 19838282
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
2-[6-(2-phenylethylamino)hexylamino]ethanol
CID 22104030
5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol
CID 70042098
3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 14346614
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23043939
N-(2-phenylethyl)undecan-1-amine
CID 141108004
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
CID 19830361
4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol?
The IUPAC name of 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol (CID 19838082) is 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol?
The canonical SMILES for 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol is Oc1ccc(CCNCCCCCCNCCc2ccccc2)c(Sc2ccccc2)c1O.
What is the InChIKey of 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol?
The InChIKey is OGXCUDPPVKLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S/c31-26-16-15-24(28(27(26)32)33-25-13-7-4-8-14-25)18-22-30-20-10-2-1-9-19-29-21-17-23-11-5-3-6-12-23/h3-8,11-16,29-32H,1-2,9-10,17-22H2.
What are the key properties of 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol?
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol has a molecular weight of 464.68 g/mol, XLogP of 5.77, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol is sourced from PubChem (CID 19838082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).